In silico Complexes of Amino Acids and Diamondoids

Abstract

We report on the specific interaction of a small diamond‐like molecule, known as diamondoid, with single amino‐acids forming nano/bio molecular complexes. Using time‐dependent density‐functional theory calculations we have studied two different relative configurations of three prototypical amino acids, phenylalanine, tyrosine, and tryptophan, with the diamondoid. The optical and charge‐transfer properties of these complexes exhibit amino acid and topology specific features which can be directly utilized for in the direction of novel biomolecule detection schemes.

Electronic analysis of hydrogen-bonded molecular complexes: the case of DNA sensed in a functionalized nanogap

“…21 Nanometer-sized hydrogenated aminederivatives of diamond cages, the diamondoids, with tunable electronic properties and a variety of potential applications 24,25 have been shown to functionalize electrodes in a way that promotes nucleotide specicity in the nanopore read-out. 26 The functionalizing diamondoid provides donor/acceptor sites for binding specically to DNA units, as well as amino acids, 27 forming stable hydrogen bonds. 28 This reveals a high potential in enhancing the read-out signals from nanopores, distinguishing among natural and mutated nucleotides and detecting more complex molecules like proteins and peptides.…”